5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid

C14H17ClO4 — CID 54177439

IUPAC5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
SMILESCCOC(=O)C(CCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H17ClO4/c1-2-19-14(18)12(13(16)17)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyOZJZKVKZEWMRFW-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.93
Rot. Bonds7

About 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid

5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid (PubChem CID 54177439) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
PubChem CID54177439
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
SMILESCCOC(=O)C(CCCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H17ClO4/c1-2-19-14(18)12(13(16)17)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17)
InChIKeyOZJZKVKZEWMRFW-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
CID 70549431
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 5-(3-chlorophenyl)-2-methylidenepentanoate
CID 12932093
ethyl (2E)-5-(3-chlorophenyl)-2-hydroxyiminopentanoate
CID 18370564
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid (CID 54177439) is 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid is CCOC(=O)C(CCCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid?
The InChIKey is OZJZKVKZEWMRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-2-19-14(18)12(13(16)17)8-4-6-10-5-3-7-11(15)9-10/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,16,17).
What are the key properties of 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid?
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 54177439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).